From: Chitrak Gupta (chgupta_at_mix.wvu.edu)
Date: Tue Nov 10 2015 - 20:18:11 CST
Hi Giacomo,
Thanks for your suggestion! I can now run the jobs.
Is there a good way to benchmark the time it takes to run? Unlike a regular
NAMD job, this does not seem to be generating benchmark times on its own.
Best regards,
Chitrak.
On Fri, Nov 6, 2015 at 3:41 PM, Giacomo Fiorin <giacomo.fiorin_at_gmail.com>
wrote:
> Hello Chitrak: can you perhaps add to the replica.namd a Tcl check the
> presence of the file before executing NAMD? Something like an error
> message that gives you the replica number that is showing this error may
> help you dissect the problem.
>
> Giacomo
>
> On Thu, Nov 5, 2015 at 5:45 PM, Chitrak Gupta <chgupta_at_mix.wvu.edu> wrote:
>
>> Hi,
>>
>> I am trying to work through the tutorial of replica exchange umbrella
>> sampling in NAMD. Somehow, I am getting the following error, although I do
>> have the colvars.conf file in the folder.
>>
>> colvars:
>> ----------------------------------------------------------------------
>> colvars: Initializing the collective variables module, version 2014-10-23.
>> colvars:
>> ----------------------------------------------------------------------
>> colvars: Reading new configuration from file "colvars.conf":
>> colvars: Error: in opening configuration file "colvars.conf".
>> colvars: No such file or directory
>> colvars: If this error message is unclear, try recompiling with
>> -DCOLVARS_DEBUG.
>> FATAL ERROR: Error in the collective variables module: No such file or
>> directory
>> [0] Stack Traceback:
>>
>>
>>
>> Has anyone else faced this issue? I saw there was a bug regarding loading
>> colvars for restarting the simulation, but right now I am just running the
>> job0.conf file. Also, I am using NAMD 2.10
>>
>>
>> Best regards,
>> Chitrak.
>>
>
>
>
> --
> Giacomo Fiorin
> Assistant Professor of Research
> Institute for Computational Molecular Science (ICMS)
> College of Science and Technology, Temple University
> 1925 North 12th Street (035-07), Room 704D
> Philadelphia, PA 19122-1801
> Phone: +1-215-204-4213
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>
>
>
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